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• W2032571314 abstract "The formalism based on the total energy bifunctional (E[ρI,ρII]) is used to derive interaction energies for several hydrogen-bonded complexes (water dimer, HCN–HF, H2CO–H2O, and MeOH–H2O). Benchmark ab initio data taken from the literature were used as a reference in the assessment of the performance of gradient-free [local density approximation (LDA)] and gradient-dependent [generalized gradient approximation (GGA)] approximations to the exchange-correlation and nonadditive kinetic-energy components of E[ρI,ρII]. On average, LDA performs better than GGA. The average absolute error of calculated LDA interaction energies amounts to 1.0kJ∕mol. For H2CO–H2O and H2O–H2O complexes, the potential-energy curves corresponding to the stretching of the intermolecular distance are also calculated. The positions of the minima are in a good agreement (less than 0.2Å) with the reference ab initio data. Both variational and nonvariational calculations are performed to assess the energetic effects associated with complexation-induced deformations of molecular electron densities." @default.
• W2032571314 created "2016-06-24" @default.
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• W2032571314 date "2006-01-10" @default.
• W2032571314 modified "2023-09-23" @default.
• W2032571314 title "Interaction energies in hydrogen-bonded systems: A testing ground for subsystem formulation of density-functional theory" @default.
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• W2032571314 doi "https://doi.org/10.1063/1.2150820" @default.
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• W2032571314 hasPublicationYear "2006" @default.
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